CID 10958178

Rubiginone b2

Structural Information

Molecular Formula
C20H16O4
SMILES
C[C@H]1CC2=C(C(=O)C1)C3=C(C=C2)C(=O)C4=C(C3=O)C=CC=C4OC
InChI
InChI=1S/C20H16O4/c1-10-8-11-6-7-13-18(16(11)14(21)9-10)20(23)12-4-3-5-15(24-2)17(12)19(13)22/h3-7,10H,8-9H2,1-2H3/t10-/m0/s1
InChIKey
ZUCWNLVDTXGGSU-JTQLQIEISA-N
Compound name
(3S)-8-methoxy-3-methyl-3,4-dihydro-2H-benzo[a]anthracene-1,7,12-trione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

4
References

1
Patents

320.10486 Da
Monoisotopic Mass

3.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 321.11214 170.1
[M+Na]+ 343.09408 180.1
[M-H]- 319.09758 176.7
[M+NH4]+ 338.13868 187.9
[M+K]+ 359.06802 175.2
[M+H-H2O]+ 303.10212 162.2
[M+HCOO]- 365.10306 186.7
[M+CH3COO]- 379.11871 213.2
[M+Na-2H]- 341.07953 174.1
[M]+ 320.10431 171.8
[M]- 320.10541 171.8
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

patents stripe